ethyl 3-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate

C21H22N4O5S2 — CID 92661342

IUPACethyl 3-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)c1
InChIInChI=1S/C21H22N4O5S2/c1-2-30-21(27)14-6-3-8-16(12-14)22-20(26)15-7-5-11-25(13-15)32(28,29)18-10-4-9-17-19(18)24-31-23-17/h3-4,6,8-10,12,15H,2,5,7,11,13H2,1H3,(H,22,26)/t15-/m0/s1
InChIKeyWGMRBPAHUICSOW-HNNXBMFYSA-N
MW474.56 g/mol
LogP2.91
Rot. Bonds6

About ethyl 3-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate

ethyl 3-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate (PubChem CID 92661342) has the molecular formula C21H22N4O5S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is ethyl 3-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate
PubChem CID92661342
Molecular FormulaC21H22N4O5S2
Molecular Weight474.56 g/mol
Exact Mass474.10
IUPAC Nameethyl 3-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)c1
InChIInChI=1S/C21H22N4O5S2/c1-2-30-21(27)14-6-3-8-16(12-14)22-20(26)15-7-5-11-25(13-15)32(28,29)18-10-4-9-17-19(18)24-31-23-17/h3-4,6,8-10,12,15H,2,5,7,11,13H2,1H3,(H,22,26)/t15-/m0/s1
InChIKeyWGMRBPAHUICSOW-HNNXBMFYSA-N
XLogP2.91
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 3241185
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 41087760
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 40502137
methyl (2S)-2-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-4-methylpentanoate
CID 42569004
methyl 2-[[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]-4-methylpentanoate
CID 71949794
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 40917115
ethyl 3-[[1-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate
CID 46247276
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 40921403
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide
CID 42534127
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]piperidine-3-carboxamide
CID 40917236
(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(tert-butylamino)-2-oxoethyl]piperidine-3-carboxamide
CID 42582764
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 15993019

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate (CID 92661342) is ethyl 3-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)c1.
What is the InChIKey of ethyl 3-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate?
The InChIKey is WGMRBPAHUICSOW-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N4O5S2/c1-2-30-21(27)14-6-3-8-16(12-14)22-20(26)15-7-5-11-25(13-15)32(28,29)18-10-4-9-17-19(18)24-31-23-17/h3-4,6,8-10,12,15H,2,5,7,11,13H2,1H3,(H,22,26)/t15-/m0/s1.
What are the key properties of ethyl 3-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate?
ethyl 3-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate has a molecular weight of 474.56 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 92661342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).